!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-memory-leak !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model has no memory leaks. This is tested using the Valgrind memory debugging tool (http://valgrind.org) by performing a series of energy and force calculations on a randomly distorted face-centered cubic (FCC) cube base structure for both non-periodic and periodic boundary conditions. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 Supported species : Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE (pbc=False)-- Species = Fe (Configuration in file "config-F-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.629349007019806 Forces: 1 -2.52721553e+00 -6.15933167e+00 -6.50862648e+00 2 -4.47779072e+00 5.08562395e+00 -5.86719412e+00 3 4.41323300e+00 -9.56197171e+00 -4.71991305e+00 4 -5.53292315e+00 4.80001312e+00 2.93478181e+00 5 4.35487785e-01 -1.12212362e+01 -3.71177175e+00 6 5.74461065e+00 2.94365508e+00 -6.39915597e+00 7 6.84623444e+00 -1.57715811e+01 -1.08050883e+01 8 -8.13680256e+00 -8.02146507e+00 4.06524809e+00 9 -6.95509862e+00 -7.13136633e+00 -1.17586331e+01 10 -6.80731068e-01 1.32275550e+01 -1.25772738e+01 11 -3.53822320e+00 -9.97197403e+00 3.52829738e+00 12 -8.24542214e+00 1.12549067e+01 2.74820818e+00 13 -2.99545226e+00 -6.40397713e+00 -2.65506581e+01 14 5.85848146e+00 8.02967380e+00 -5.13854060e+00 15 2.31082375e+01 -6.65595860e+00 3.90525648e+00 16 2.12205176e+00 2.12125367e+01 7.00062624e+00 17 -1.18004017e+01 -5.72704445e+00 -3.89158921e+00 18 5.07421745e+00 8.91267002e+00 4.91329701e+00 19 5.95615013e+00 -7.17978070e+00 6.36513026e+00 20 -3.41979866e+00 7.75669122e+00 4.94453368e+00 21 -1.02001160e+01 -8.33226693e+00 1.29117915e+00 22 1.12978769e+01 1.37845865e+01 1.05165309e+01 23 6.13413904e+00 -3.32540785e+00 4.14762234e+00 24 -3.84375348e+00 5.95757434e+00 4.15905980e+00 25 -9.16236317e+00 -5.93714112e+00 5.64093441e+00 26 -3.76736605e+00 1.46076849e+01 -7.30939687e+00 27 5.11177184e+00 -2.10044240e+01 8.42302280e+00 28 -1.46438325e+01 1.18216774e+01 3.87413014e+00 29 -5.51957561e+00 -1.20489347e+01 5.09781098e+00 30 6.55987010e+00 1.07829146e+01 2.63712301e+00 31 1.08881665e+01 -6.39359941e+00 7.87605637e+00 32 5.89633800e+00 1.06696976e+01 1.11689922e+01 MONOATOMIC STRUCTURE (pbc=True)-- Species = Fe (Configuration in file "config-T-Fe.xyz") ----------------------------------------------------------------------------------------------------- Energy = -11.629349007019806 Forces: 1 -2.52721553e+00 -6.15933167e+00 -6.50862648e+00 2 -4.47779072e+00 5.08562395e+00 -5.86719412e+00 3 4.41323300e+00 -9.56197171e+00 -4.71991305e+00 4 -5.53292315e+00 4.80001312e+00 2.93478181e+00 5 4.35487785e-01 -1.12212362e+01 -3.71177175e+00 6 5.74461065e+00 2.94365508e+00 -6.39915597e+00 7 6.84623444e+00 -1.57715811e+01 -1.08050883e+01 8 -8.13680256e+00 -8.02146507e+00 4.06524809e+00 9 -6.95509862e+00 -7.13136633e+00 -1.17586331e+01 10 -6.80731068e-01 1.32275550e+01 -1.25772738e+01 11 -3.53822320e+00 -9.97197403e+00 3.52829738e+00 12 -8.24542214e+00 1.12549067e+01 2.74820818e+00 13 -2.99545226e+00 -6.40397713e+00 -2.65506581e+01 14 5.85848146e+00 8.02967380e+00 -5.13854060e+00 15 2.31082375e+01 -6.65595860e+00 3.90525648e+00 16 2.12205176e+00 2.12125367e+01 7.00062624e+00 17 -1.18004017e+01 -5.72704445e+00 -3.89158921e+00 18 5.07421745e+00 8.91267002e+00 4.91329701e+00 19 5.95615013e+00 -7.17978070e+00 6.36513026e+00 20 -3.41979866e+00 7.75669122e+00 4.94453368e+00 21 -1.02001160e+01 -8.33226693e+00 1.29117915e+00 22 1.12978769e+01 1.37845865e+01 1.05165309e+01 23 6.13413904e+00 -3.32540785e+00 4.14762234e+00 24 -3.84375348e+00 5.95757434e+00 4.15905980e+00 25 -9.16236317e+00 -5.93714112e+00 5.64093441e+00 26 -3.76736605e+00 1.46076849e+01 -7.30939687e+00 27 5.11177184e+00 -2.10044240e+01 8.42302280e+00 28 -1.46438325e+01 1.18216774e+01 3.87413014e+00 29 -5.51957561e+00 -1.20489347e+01 5.09781098e+00 30 6.55987010e+00 1.07829146e+01 2.63712301e+00 31 1.08881665e+01 -6.39359941e+00 7.87605637e+00 32 5.89633800e+00 1.06696976e+01 1.11689922e+01 ================================================================================ VALGRIND OUTPUT ================================================================================ ==3414== Memcheck, a memory error detector ==3414== Copyright (C) 2002-2017, and GNU GPL'd, by Julian Seward et al. ==3414== Using Valgrind-3.13.0 and LibVEX; rerun with -h for copyright info ==3414== Command: python runner2.py EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_005 ==3414== ==4937== Warning: invalid file descriptor 1048564 in syscall close() ==4937== Warning: invalid file descriptor 1048565 in syscall close() ==4937== Warning: invalid file descriptor 1048566 in syscall close() ==4937== Warning: invalid file descriptor 1048567 in syscall close() ==4937== Use --log-fd= to select an alternative log fd. ==4937== Warning: invalid file descriptor 1048568 in syscall close() ==4937== Warning: invalid file descriptor 1048569 in syscall close() ==4938== Warning: invalid file descriptor 1048564 in syscall close() ==4938== Warning: invalid file descriptor 1048565 in syscall close() ==4938== Warning: invalid file descriptor 1048566 in syscall close() ==4938== Warning: invalid file descriptor 1048567 in syscall close() ==4938== Use --log-fd= to select an alternative log fd. ==4938== Warning: invalid file descriptor 1048568 in syscall close() ==4938== Warning: invalid file descriptor 1048569 in syscall close() ==5018== Warning: invalid file descriptor 1048564 in syscall close() ==5018== Warning: invalid file descriptor 1048565 in syscall close() ==5018== Warning: invalid file descriptor 1048566 in syscall close() ==5018== Warning: invalid file descriptor 1048567 in syscall close() ==5018== Use --log-fd= to select an alternative log fd. ==5018== Warning: invalid file descriptor 1048568 in syscall close() ==5018== Warning: invalid file descriptor 1048569 in syscall close() ==5024== Warning: invalid file descriptor 1048564 in syscall close() ==5024== Warning: invalid file descriptor 1048565 in syscall close() ==5024== Warning: invalid file descriptor 1048566 in syscall close() ==5024== Warning: invalid file descriptor 1048567 in syscall close() ==5024== Use --log-fd= to select an alternative log fd. ==5024== Warning: invalid file descriptor 1048568 in syscall close() ==5024== Warning: invalid file descriptor 1048569 in syscall close() ==5028== Warning: invalid file descriptor 1048564 in syscall close() ==5028== Warning: invalid file descriptor 1048565 in syscall close() ==5028== Warning: invalid file descriptor 1048566 in syscall close() ==5028== Warning: invalid file descriptor 1048567 in syscall close() ==5028== Use --log-fd= to select an alternative log fd. ==5028== Warning: invalid file descriptor 1048568 in syscall close() ==5028== Warning: invalid file descriptor 1048569 in syscall close() ==5029== Warning: invalid file descriptor 1048564 in syscall close() ==5029== Warning: invalid file descriptor 1048565 in syscall close() ==5029== Warning: invalid file descriptor 1048566 in syscall close() ==5029== Warning: invalid file descriptor 1048567 in syscall close() ==5029== Use --log-fd= to select an alternative log fd. ==5029== Warning: invalid file descriptor 1048568 in syscall close() ==5029== Warning: invalid file descriptor 1048569 in syscall close() ==3414== ==3414== HEAP SUMMARY: ==3414== in use at exit: 1,718,308 bytes in 1,321 blocks ==3414== total heap usage: 31,218 allocs, 29,897 frees, 47,332,843 bytes allocated ==3414== ==3414== LEAK SUMMARY: ==3414== definitely lost: 0 bytes in 0 blocks ==3414== indirectly lost: 0 bytes in 0 blocks ==3414== possibly lost: 178,943 bytes in 97 blocks ==3414== still reachable: 1,539,365 bytes in 1,224 blocks ==3414== suppressed: 0 bytes in 0 blocks ==3414== Rerun with --leak-check=full to see details of leaked memory ==3414== ==3414== For counts of detected and suppressed errors, rerun with: -v ==3414== ERROR SUMMARY: 0 errors from 0 contexts (suppressed: 16246 from 577) ================================================================================ To pass this verification check the number of bytes that are "definitely lost" or "indirectly lost" must be zero. NOTE that Valgrind will typically report non-zero "possibly lost" bytes due to Python's internal memory allocation and garbage collection that it does not monitor. Full Valgrind output written to auxiliary file "valgrind.out" Grade: P Comment: No memory leak detected.